[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate

C24H32O10 — CID 46882976

IUPAC[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]2O[C@H]3OC(=O)/C(=C\CC4(OC(C)=O)CCCC(C)(C)C4)[C@H]3[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C24H32O10/c1-12(25)29-18-17-16-15(7-10-24(34-14(3)27)9-6-8-23(4,5)11-24)19(28)31-20(16)32-21(17)33-22(18)30-13(2)26/h7,16-18,20-22H,6,8-11H2,1-5H3/b15-7-/t16-,17-,18-,20+,21+,22-,24?/m0/s1
InChIKeyNMUUJHGEYJKFAT-CARDQYAASA-N
MW480.51 g/mol
LogP2.53
Rot. Bonds5

About [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate

[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate (PubChem CID 46882976) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
PubChem CID46882976
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]2O[C@H]3OC(=O)/C(=C\CC4(OC(C)=O)CCCC(C)(C)C4)[C@H]3[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C24H32O10/c1-12(25)29-18-17-16-15(7-10-24(34-14(3)27)9-6-8-23(4,5)11-24)19(28)31-20(16)32-21(17)33-22(18)30-13(2)26/h7,16-18,20-22H,6,8-11H2,1-5H3/b15-7-/t16-,17-,18-,20+,21+,22-,24?/m0/s1
InChIKeyNMUUJHGEYJKFAT-CARDQYAASA-N
XLogP2.53
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate with MolForge

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Related Compounds

[(1R,2S,3S,4R,6S,8S,11Z)-4-acetyloxy-11-[2-[(1R)-1-acetyloxy-3,3-dimethylcyclohexyl]ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 163190317
[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
CID 163114778
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 11004324
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2Z)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
CID 163107715
[(1R,3S,3aS,4E,5S,7aS)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 162988620
[(1S,3R,4E)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 166571401
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one
CID 10891987
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate?
The IUPAC name of [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate (CID 46882976) is [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate is CC(=O)O[C@H]1O[C@H]2O[C@H]3OC(=O)/C(=C\CC4(OC(C)=O)CCCC(C)(C)C4)[C@H]3[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate?
The InChIKey is NMUUJHGEYJKFAT-CARDQYAASA-N. The full InChI is InChI=1S/C24H32O10/c1-12(25)29-18-17-16-15(7-10-24(34-14(3)27)9-6-8-23(4,5)11-24)19(28)31-20(16)32-21(17)33-22(18)30-13(2)26/h7,16-18,20-22H,6,8-11H2,1-5H3/b15-7-/t16-,17-,18-,20+,21+,22-,24?/m0/s1.
What are the key properties of [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate?
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate has a molecular weight of 480.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate is sourced from PubChem (CID 46882976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).